3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid

C26H30N2O3 — CID 5275449

IUPAC3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid
SMILESCc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cc1
InChIInChI=1S/C26H30N2O3/c1-17-9-11-19(12-10-17)25-24(18-7-5-4-6-8-18)21-14-13-20(26(30)31)15-22(21)28(25)16-23(29)27(2)3/h9-15,18H,4-8,16H2,1-3H3,(H,30,31)
InChIKeySXCZQGQKPFLBQR-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.45
Rot. Bonds5

About 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid (PubChem CID 5275449) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid
PubChem CID5275449
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid
SMILESCc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cc1
InChIInChI=1S/C26H30N2O3/c1-17-9-11-19(12-10-17)25-24(18-7-5-4-6-8-18)21-14-13-20(26(30)31)15-22(21)28(25)16-23(29)27(2)3/h9-15,18H,4-8,16H2,1-3H3,(H,30,31)
InChIKeySXCZQGQKPFLBQR-UHFFFAOYSA-N
XLogP5.45
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 135461425
3-Cyclohexyl-1-(2-morpholin-4-YL-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid
CID 4369534
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10017976
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
MEK inhibitor
CID 135742497
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 20
CID 6539935
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
2-(4-Chloro-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275447
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid (CID 5275449) is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid is Cc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cc1.
What is the InChIKey of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid?
The InChIKey is SXCZQGQKPFLBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-17-9-11-19(12-10-17)25-24(18-7-5-4-6-8-18)21-14-13-20(26(30)31)15-22(21)28(25)16-23(29)27(2)3/h9-15,18H,4-8,16H2,1-3H3,(H,30,31).
What are the key properties of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid?
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid has a molecular weight of 418.54 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid is sourced from PubChem (CID 5275449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).